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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 1.689 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.823 |
|---|---|---|
| PM3 | 1.781 | |
| PM6 | 1.757 | |
| composite | G2 | 1.683 |
| G3B3 | 1.752 | |
| G4 | 1.728 |
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.713 | 1.704 | 1.784 | 1.683 | 1.683 | 1.680 | 1.693 | 1.693 | 1.650 | 1.654 | 1.668 | 1.702 | 1.653 | 1.684 | 1.653 | ||
| density functional | LSDA | 1.931 | 1.793 | 1.743 | 1.856 | 1.738 | 1.738 | 1.743 | 1.756 | 1.756 | 1.698 | 1.755 | 1.718 | 1.748 | ||||
| BLYP | 1.862 | 1.797 | 1.921 | 1.753 | 1.793 | 1.800 | 1.813 | 1.813 | 1.743 | 1.770 | 1.802 | |||||||
| B1B95 | 1.739 | 1.849 | 1.731 | 1.731 | 1.732 | 1.748 | 1.748 | 1.693 | 1.749 | 1.706 | 1.737 | 1.706 | ||||||
| B3LYP | 1.798 | 1.758 | 1.868 | 1.750 | 1.750 | 1.753 | 1.767 | 1.767 | 1.708 | 1.744 | 1.767 | 1.725 | 1.756 | 1.730 | ||||
| B3LYPultrafine | 1.730 | |||||||||||||||||
| B3PW91 | 1.790 | 1.750 | 1.858 | 1.740 | 1.740 | 1.742 | 1.757 | 1.757 | 1.700 | 1.757 | 1.714 | 1.745 | ||||||
| mPW1PW91 | 1.778 | 1.742 | 1.848 | 1.732 | 1.732 | 1.733 | 1.747 | 1.747 | 1.693 | 1.749 | 1.706 | 1.737 | ||||||
| M06-2X | 1.733 | 1.724 | 1.698 | |||||||||||||||
| PBEPBE | 1.839 | 1.778 | 1.901 | 1.773 | 1.773 | 1.779 | 1.792 | 1.792 | 1.728 | 1.790 | 1.749 | 1.782 | ||||||
| PBE1PBE | 1.732 | |||||||||||||||||
| HSEh1PBE | 1.753 | 1.738 | 1.741 | 1.713 | ||||||||||||||
| TPSSh | 1.751 | 1.752 | 1.712 | 1.728 | ||||||||||||||
| wB97X-D | 1.752 | 1.738 | 1.740 | 1.749 | 1.732 | 1.740 | 1.712 | 1.712 | ||||||||||
| B97D3 | 1.757 | 1.751 | 1.747 | 1.752 | 1.742 | 1.774 | 1.742 | 1.745 | 1.744 | |||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.779 | 1.749 | 1.881 | 1.744 | 1.740 | 1.742 | 1.749 | 1.752 | 1.696 | 1.728 | 1.757 | 1.707 | 1.743 | 1.706 | |||
| MP2=FULL | 1.779 | 1.748 | 1.880 | 1.740 | 1.735 | 1.738 | 1.751 | 1.751 | 1.756 | 1.704 | ||||||||
| MP3 | 1.729 | 1.732 | ||||||||||||||||
| MP3=FULL | 1.728 | 1.731 | ||||||||||||||||
| MP4 | 1.796 | 1.746 | ||||||||||||||||
| B2PLYP | 1.745 | 1.720 | ||||||||||||||||
| B2PLYP=FULLultrafine | 1.743 | 1.762 | 1.714 | 1.713 | ||||||||||||||
| Configuration interaction | CID | 1.742 | 1.725 | 1.821 | 1.704 | |||||||||||||
| CISD | 1.743 | 1.726 | 1.823 | 1.704 | ||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.774 | 1.748 | 1.865 | 1.732 | 1.732 | 1.734 | 1.751 | ||||||||||
| QCISD(T) | 1.745 | |||||||||||||||||
| Coupled Cluster | CCD | 1.769 | 1.744 | 1.862 | 1.732 | 1.728 | 1.729 | 1.746 | ||||||||||
| CCSD | 1.731 | |||||||||||||||||
| CCSD(T) | 1.743 | |||||||||||||||||
| STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.828 | 1.822 | 1.802 | 1.807 | 1.645 | ||||
| density functional | B1B95 | 1.885 | ||||||||
| B3LYP | 1.904 | 1.900 | 1.884 | 1.887 | 1.729 | |||||
| PBEPBE | 1.746 | |||||||||
| Moller Plesset perturbation | MP2 | 1.922 | 1.914 | 1.903 | 1.902 | 1.706 |